(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate

C20H32FN5O4S — CID 140731713

IUPAC(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1)OCC1CCCCC1F
InChIInChI=1S/C20H32FN5O4S/c21-15-4-2-1-3-12(15)11-30-20(29)25-18(28)14-6-8-31-19(14)24-17(27)13-9-22-16-5-7-23-26(16)10-13/h12-16,19,22-23H,1-11H2,(H,24,27)(H,25,28,29)
InChIKeyVCVHCFJFUBGURP-UHFFFAOYSA-N
MW457.57 g/mol
LogP0.72
Rot. Bonds5

About (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate

(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate (PubChem CID 140731713) has the molecular formula C20H32FN5O4S and a molecular weight of 457.57 g/mol. Its IUPAC name is (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate.

Molecular Properties

Compound Name(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
PubChem CID140731713
Molecular FormulaC20H32FN5O4S
Molecular Weight457.57 g/mol
Exact Mass457.22
IUPAC Name(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate
SMILESO=C(NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1)OCC1CCCCC1F
InChIInChI=1S/C20H32FN5O4S/c21-15-4-2-1-3-12(15)11-30-20(29)25-18(28)14-6-8-31-19(14)24-17(27)13-9-22-16-5-7-23-26(16)10-13/h12-16,19,22-23H,1-11H2,(H,24,27)(H,25,28,29)
InChIKeyVCVHCFJFUBGURP-UHFFFAOYSA-N
XLogP0.72
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The IUPAC name of (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate (CID 140731713) is (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate.
What is the SMILES notation for (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The canonical SMILES for (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate is O=C(NC(=O)C1CCSC1NC(=O)C1CNC2CCNN2C1)OCC1CCCCC1F.
What is the InChIKey of (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
The InChIKey is VCVHCFJFUBGURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O4S/c21-15-4-2-1-3-12(15)11-30-20(29)25-18(28)14-6-8-31-19(14)24-17(27)13-9-22-16-5-7-23-26(16)10-13/h12-16,19,22-23H,1-11H2,(H,24,27)(H,25,28,29).
What are the key properties of (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate?
(2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorocyclohexyl)methyl N-[2-(1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-6-carbonylamino)thiolane-3-carbonyl]carbamate is sourced from PubChem (CID 140731713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).